methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

C23H18FN3O3S — CID 121267893

IUPACmethyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)c4cc(C)ccc4F)ccc3s2)c1
InChIInChI=1S/C23H18FN3O3S/c1-12-3-5-18(24)16(7-12)22(28)27-15-4-6-19-13(8-15)10-20(31-19)17-9-14(23(29)30-2)11-26-21(17)25/h3-11H,1-2H3,(H2,25,26)(H,27,28)
InChIKeyGFRAHBVAUJIIKH-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.03
Rot. Bonds4

About methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (PubChem CID 121267893) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
PubChem CID121267893
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Namemethyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)c4cc(C)ccc4F)ccc3s2)c1
InChIInChI=1S/C23H18FN3O3S/c1-12-3-5-18(24)16(7-12)22(28)27-15-4-6-19-13(8-15)10-20(31-19)17-9-14(23(29)30-2)11-26-21(17)25/h3-11H,1-2H3,(H2,25,26)(H,27,28)
InChIKeyGFRAHBVAUJIIKH-UHFFFAOYSA-N
XLogP5.03
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (CID 121267893) is methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)c4cc(C)ccc4F)ccc3s2)c1.
What is the InChIKey of methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The InChIKey is GFRAHBVAUJIIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c1-12-3-5-18(24)16(7-12)22(28)27-15-4-6-19-13(8-15)10-20(31-19)17-9-14(23(29)30-2)11-26-21(17)25/h3-11H,1-2H3,(H2,25,26)(H,27,28).
What are the key properties of methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121267893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).